nrflynn2 / ml-drug-discoveryView external linksLinks
The official repository for the book "Machine Learning for Drug Discovery" (Manning Publications)
☆69Jan 9, 2026Updated last month
Alternatives and similar repositories for ml-drug-discovery
Users that are interested in ml-drug-discovery are comparing it to the libraries listed below
Sorting:
- Implementation of papers in 101 lines of code.☆18Nov 12, 2023Updated 2 years ago
- Introduction to Ancient Metagenomics Book☆15Nov 27, 2025Updated 2 months ago
- Hands-On Image Processing with Python, Second Edition, Published by Packt☆26Updated this week
- The repository for the course "Machine Learning in Drug Design" taught at the Jagiellonian University in 2024. The page is hosted by the …☆22May 22, 2024Updated last year
- Code repository for the course "Forecasting with Machine Learning Models"☆29Mar 12, 2025Updated 11 months ago
- Implementation scripts of Machine Learning algorithms on Scikit-learn and Keras for complete novice..☆18Jul 22, 2018Updated 7 years ago
- DeepMol: A Machine and Deep Learning Framework for Computational Chemistry☆169Oct 10, 2025Updated 4 months ago
- ☆27Feb 10, 2024Updated 2 years ago
- A framework for calibration measurement of binary probabilistic models☆29May 2, 2024Updated last year
- Supplementary data for the ACME algorithm☆23Oct 2, 2022Updated 3 years ago
- Code for the new Manning book on machine learning on tabular datasets☆65Nov 23, 2025Updated 2 months ago
- Forecasting: Principles and Practice☆60Aug 12, 2021Updated 4 years ago
- A computational drug discovery project, in which bioinformatic and machine learning tools are used to identify possible molecular targets…☆23Feb 12, 2021Updated 5 years ago
- Build text-to-image generative AI models from scratch with Python and PyTorch. Focus on two methods: Diffusion models, which iteratively …☆53Oct 13, 2025Updated 4 months ago
- Chemical representation learning paper in Digital Discovery☆63May 22, 2024Updated last year
- EPFL CH-457 "AI for chemistry"☆241Apr 30, 2025Updated 9 months ago
- My computational biology course as it evolves in real time☆14Aug 31, 2021Updated 4 years ago
- Call for participation in the impact of LLM for scientific discovery☆77Apr 11, 2024Updated last year
- Introduction to Computational Biology☆33Nov 15, 2024Updated last year
- Tools for annotation, processing and ML for antibody sequences☆39Feb 9, 2026Updated last week
- Code repository for the book feature selection in machine learning☆40Apr 10, 2025Updated 10 months ago
- A collection of Jupyter Notebooks that are designed to teach life science students about deep learning.☆160Sep 9, 2025Updated 5 months ago
- Simulation framework for a pixelated Liquid Argon TPC☆10Updated this week
- Official implementation of DrugGEN: Target Specific De Novo Design of Drug Candidate Molecules with Graph Transformer-based Generative Ad…☆92Oct 30, 2025Updated 3 months ago
- ParaAntiProt: Paratope Prediction Using Antibody and Protein Language Models☆10Jul 16, 2024Updated last year
- AI for a cure, a combination of Latent-GAN and VAE-JTNN to create 100% valid drug like molecules☆10Mar 16, 2020Updated 5 years ago
- Materials for First-Year Seminar in Statistics in Sports (Fall 2023) at Oxford College of Emory University☆13Sep 24, 2024Updated last year
- A Transfer Learning Study of Gas Adsorption in Metal-Organic Frameworks☆14Jul 15, 2020Updated 5 years ago
- Python calculator for the Wigner D matrices, Clebsch-Gordan coefficients, hydrogen atoms, and irreducible representations of the Lorentz …☆11Mar 22, 2023Updated 2 years ago
- Drug-Drug Interaction Predicting by Neural Network Using Integrated Similarity☆29Apr 4, 2021Updated 4 years ago
- LLM Agent that leverages cheminformatics tools to provide informed responses.☆47Jul 7, 2025Updated 7 months ago
- rdKit basics (provided jupyter notebooks are custom curated and will help the users to start working on rdKit)☆37Oct 13, 2025Updated 4 months ago
- A simple and fast sklearn-compatible conformal predictions with random forests for both classification and regression tasks.☆44Aug 11, 2025Updated 6 months ago
- The repository to showcase the best framework for tabular data - the Awesome CatBoost☆281Aug 15, 2025Updated 6 months ago
- Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints (ECFPs)☆10Feb 13, 2025Updated last year
- ☆10Nov 7, 2022Updated 3 years ago
- ☆24Nov 21, 2025Updated 2 months ago
- CRT outreach program to assist life scientists in learning basic data science skills.☆29Feb 11, 2021Updated 5 years ago
- A protein language model for learning the SARS-CoV-2 fitness landscape☆12Apr 22, 2025Updated 9 months ago